(6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C19H20N2O5S — CID 75529200

IUPAC(6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC[C@H]1COC(=O)N21
InChIInChI=1S/C19H20N2O5S/c1-25-16-7-8-18-14(11-16)12-20(10-9-15-13-26-19(22)21(15)18)27(23,24)17-5-3-2-4-6-17/h2-8,11,15H,9-10,12-13H2,1H3/t15-/m0/s1
InChIKeyVAYHYENNXRLCNT-HNNXBMFYSA-N
MW388.45 g/mol
LogP2.62
Rot. Bonds3

About (6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

(6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529200) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

Compound Name(6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529200
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC[C@H]1COC(=O)N21
InChIInChI=1S/C19H20N2O5S/c1-25-16-7-8-18-14(11-16)12-20(10-9-15-13-26-19(22)21(15)18)27(23,24)17-5-3-2-4-6-17/h2-8,11,15H,9-10,12-13H2,1H3/t15-/m0/s1
InChIKeyVAYHYENNXRLCNT-HNNXBMFYSA-N
XLogP2.62
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

13-methoxy-9-(oxetan-3-yl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162792721
(6S)-9-(cyclopropylmethyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529192
13-methoxy-9-[(3-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162793117
13-methoxy-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 163049253
9-(cyclopropanecarbonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 163042303
13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162793071
6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11270528
(6S)-N-cyclohexyl-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carboxamide
CID 75529196
(6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529206
(6S)-13-methoxy-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529218
3-[(6S)-13-methoxy-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carbonyl]benzonitrile
CID 75529204
(6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529012

Frequently Asked Questions

What is the IUPAC name of (6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The IUPAC name of (6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529200) is (6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.
What is the SMILES notation for (6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The canonical SMILES for (6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is COc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC[C@H]1COC(=O)N21.
What is the InChIKey of (6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is VAYHYENNXRLCNT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-25-16-7-8-18-14(11-16)12-20(10-9-15-13-26-19(22)21(15)18)27(23,24)17-5-3-2-4-6-17/h2-8,11,15H,9-10,12-13H2,1H3/t15-/m0/s1.
What are the key properties of (6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 388.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-(benzenesulfonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).